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Ag3Se

Traditional Materials TRA

MP-ID: mp-1183249 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Ag3Se
MP-ID
mp-1183249
Elements
2
Sites
8
Density
8.7619
g/cm³
Volume
152.59
ų
Cell a
6.0263
Å
Cell b
6.0263
Å
Cell c
4.8516
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 23)
2θd (Å)Ihkl
16.99 5.2189 3.3 (1,0,-1,0)
25.06 3.5534 1.9 (1,0,-1,1)
29.65 3.0132 1.3 (2,-1,-1,0)
34.37 2.6095 12.1 (2,-2,0,0)
34.37 2.6095 24.2 (2,0,-2,0)
37.06 2.4258 39.3 (0,0,0,2)
39.20 2.2981 50.0 (2,-2,0,1)
39.20 2.2981 100.0 (2,0,-2,1)
49.91 1.8273 1.1 (3,-1,-2,1)
51.43 1.7767 22.0 (2,0,-2,2)
61.55 1.5066 16.5 (4,-2,-2,0)
61.55 1.5066 8.3 (2,2,-4,0)
68.23 1.3746 27.3 (2,0,-2,3)
72.44 1.3047 1.3 (4,-4,0,0)
72.44 1.3047 2.5 (4,0,-4,0)
74.08 1.2798 18.9 (4,-2,-2,2)
74.08 1.2798 9.4 (2,2,-4,2)
75.45 1.2600 6.7 (4,-4,0,1)
75.45 1.2600 13.4 (4,0,-4,1)
78.93 1.2129 4.0 (0,0,0,4)
84.27 1.1491 1.7 (4,-4,0,2)
84.27 1.1491 3.4 (4,0,-4,2)
89.00 1.0999 4.6 (2,0,-2,4)
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Energy Properties

Formation Energy/atom
-0.09000
eV/atom
Energy/atom
-3.09618
eV/atom
Energy above Hull
0.0749
eV/atom
Uncorrected Energy
-2.9782
eV/atom
Volume/atom
19.07
ų
c/a Ratio
0.8051

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ag · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.756
Family
Binary Alloy
Matrix Element
Ag · 0.750

Related Tasks

Related computation task IDs (5)
aaadoeqc aaadvweg aaaechin aaaepycv aaafbckf

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1183249
Reference Citation

The crystal structure and related material properties of Ag3Se were obtained from the Materials Project database (MP-ID: mp-1183249, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Ag3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02630096
_cell_length_b   6.02630096
_cell_length_c   4.85159300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001055
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ag3Se
_chemical_formula_sum   'Ag6 Se2'
_cell_volume   152.58666480
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ag  Ag0  1  0.16250400  0.32500900  0.25000000  1.0
  Ag  Ag1  1  0.67499100  0.83749600  0.25000000  1.0
  Ag  Ag2  1  0.16250400  0.83749600  0.25000000  1.0
  Ag  Ag3  1  0.83749600  0.67499100  0.75000000  1.0
  Ag  Ag4  1  0.32500900  0.16250400  0.75000000  1.0
  Ag  Ag5  1  0.83749600  0.16250400  0.75000000  1.0
  Se  Se6  1  0.33333300  0.66666700  0.75000000  1.0
  Se  Se7  1  0.66666700  0.33333300  0.25000000  1.0
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